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ASINEX-ZINC00249890

 MMsINC code: MMs00099387
Type: Ionized
Formula: C15H24NO+
SMILES:   Oc1c(cc(cc1C)C[NH+]1CCC(CC1)C)C
InChI:   InChI=1/C15H23NO/c1-11-4-6-16(7-5-11)10-14-8-12(2)15(17)13(3)9-14/h8-9,11,17H,4-7,10H2,1-3H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=30.3897 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 234.363 g/mol  logS: -2.4603  SlogP: 2.09024  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.128956  Sterimol/B1: 2.36488  Sterimol/B2: 3.41072  Sterimol/B3: 4.10443
  Sterimol/B4: 7.2977  Sterimol/L: 14.1106 
 
 Surface and Volume Properties
  Accessible surface: 497.334  Positive charged surface: 381.032  Negative charged surface: 116.302  Volume: 263.25
  Hydrophobic surface: 426.019  Hydrophilic surface: 71.315
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs00099386
ASINEX-ZINC00249890